2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline

C46H28N6 — CID 168853274

About 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline

2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline (PubChem CID 168853274) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline.

Molecular Properties

• Compound Name: 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline
• PubChem CID: 168853274
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline
• SMILES: c1ccc(-c2cnc3c(ccc4ccc(-c5cccc(-c6ncc7c(ccc8c(-c9ccccc9)nc(-c9ccccc9)nc87)n6)c5)nc43)c2)cc1
• InChI: InChI=1S/C46H28N6/c1-4-11-29(12-5-1)36-26-34-20-19-31-21-23-39(49-43(31)42(34)47-27-36)33-17-10-18-35(25-33)45-48-28-38-40(50-45)24-22-37-41(30-13-6-2-7-14-30)51-46(52-44(37)38)32-15-8-3-9-16-32/h1-28H
• InChIKey: CJYYZZBIFYIQNR-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline?

The IUPAC name of 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline (CID 168853274) is 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline.

What is the SMILES notation for 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline?

The canonical SMILES for 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline is c1ccc(-c2cnc3c(ccc4ccc(-c5cccc(-c6ncc7c(ccc8c(-c9ccccc9)nc(-c9ccccc9)nc87)n6)c5)nc43)c2)cc1.

What is the InChIKey of 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline?

The InChIKey is CJYYZZBIFYIQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-4-11-29(12-5-1)36-26-34-20-19-31-21-23-39(49-43(31)42(34)47-27-36)33-17-10-18-35(25-33)45-48-28-38-40(50-45)24-22-37-41(30-13-6-2-7-14-30)51-46(52-44(37)38)32-15-8-3-9-16-32/h1-28H.

What are the key properties of 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline?

2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline has a molecular weight of 664.77 g/mol, XLogP of 11.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-8-[3-(8-phenyl-1,10-phenanthrolin-2-yl)phenyl]pyrimido[4,5-f]quinazoline is sourced from PubChem (CID 168853274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).